3-[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

C23H15N3O7 — CID 126106268

IUPAC3-[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESO=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cccn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C23H15N3O7/c27-20-17(10-15-5-2-8-25(15)14-4-1-3-13(9-14)22(29)30)21(28)26(23(31)24-20)16-6-7-18-19(11-16)33-12-32-18/h1-11H,12H2,(H,29,30)(H,24,27,31)/b17-10+
InChIKeyRTWIYRMNMRYZOK-LICLKQGHSA-N
MW445.39 g/mol
LogP2.57
Rot. Bonds4

About 3-[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

3-[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 126106268) has the molecular formula C23H15N3O7 and a molecular weight of 445.39 g/mol. Its IUPAC name is 3-[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
PubChem CID126106268
Molecular FormulaC23H15N3O7
Molecular Weight445.39 g/mol
Exact Mass445.09
IUPAC Name3-[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESO=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cccn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C23H15N3O7/c27-20-17(10-15-5-2-8-25(15)14-4-1-3-13(9-14)22(29)30)21(28)26(23(31)24-20)16-6-7-18-19(11-16)33-12-32-18/h1-11H,12H2,(H,29,30)(H,24,27,31)/b17-10+
InChIKeyRTWIYRMNMRYZOK-LICLKQGHSA-N
XLogP2.57
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1286025
3-[2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126112172
(5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126026591
3-[5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3607103
3-[2-[(E)-[1-(4-bromo-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126089842
3-[2-[[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 1018730
3-[5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 4023959
(5Z)-1-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50855075
4-[[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126192878
(5E)-1-phenyl-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6228822
3-[2-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 5433443
4-[2-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 4270446

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (CID 126106268) is 3-[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cccn1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is RTWIYRMNMRYZOK-LICLKQGHSA-N. The full InChI is InChI=1S/C23H15N3O7/c27-20-17(10-15-5-2-8-25(15)14-4-1-3-13(9-14)22(29)30)21(28)26(23(31)24-20)16-6-7-18-19(11-16)33-12-32-18/h1-11H,12H2,(H,29,30)(H,24,27,31)/b17-10+.
What are the key properties of 3-[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
3-[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 445.39 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126106268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).